N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 467027
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C19H25N5O/c1-11-6-7-12(2)19-18(11)16(13(3)21-19)10-17(25)20-8-9-24-15(5)22-14(4)23-24/h6-7,21H,8-10H2,1-5H3,(H,20,25)
• InChIKey: UMUCOZFQNYJFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.667553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5520415
• LogD (pH = 7.4): 2.5529602
• Log P: 2.5529718
• 摩尔折射率: 111.6347 cm^3
• 极化性: 38.437588 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5